Chemical Components in the PDB

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QB6 : Summary

Code

QB6

One-letter code

X

Molecule name

3-azanyl-4-oxidanyl-benzenesulfonamide

Systematic names

ProgramVersionName
OpenEye OEToolkits 3.1.0.0 3-azanyl-4-oxidanyl-benzenesulfonamide

Formula

C6 H8 N2 O3 S

Formal charge

0

Molecular weight

188.204 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 Nc1cc(ccc1O)[S](N)(=O)=O
SMILES OpenEye OEToolkits 3.1.0.0 c1cc(c(cc1S(=O)(=O)N)N)O
Canonical SMILES CACTVS 3.385 Nc1cc(ccc1O)[S](N)(=O)=O
Canonical SMILES OpenEye OEToolkits 3.1.0.0 c1cc(c(cc1S(=O)(=O)N)N)O

IUPAC InChI

InChI=1S/C6H8N2O3S/c7-5-3-4(12(8,10)11)1-2-6(5)9/h1-3,9H,7H2,(H2,8,10,11)

IUPAC InChI key

AVQFHKYAVVQYQO-UHFFFAOYSA-N
QB6

wwPDB Information

Atom count

20 (12 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2022-10-17

Last modified at

2023-03-03

Status

Released

Obsoleted

Not Assigned